Issues

 / 

2004

 / 

November

  

Reviews of topical problems


Ab initio calculations of the physical properties of ionic crystals

 a,  b,  b
a Lebedev Physical Institute, Russian Academy of Sciences, Leninsky prosp. 53, Moscow, 119991, Russian Federation
b L.V. Kirenskii Institute of Physics, Siberian Branch of the Russian Academy of Sciences, Academgorodok 50, stroenie 38, Krasnoyarsk, 660036, Russian Federation

First-principles calculations of the physical properties of ionic crystals are reviewed. Two markedly different approaches within the framework of the density functional theory are described. In one of them, the electron spectrum and wave functions are treated within the standard band picture based on the solution of Kohn-Sham equations. In the second approach, the total electron density of a crystal is represented as a superposition of the densities of individual ions. The problem of determining the electric polarization of a crystal is discussed for each approach. It is shown that it is the use of Bloch functions rather than the physics of the phenomenon that complicates the solution of this problem within the Kohn-Sham framework. The deformable and polarizable ion model is described in detail, and its application to calculating many properties of ionic crystals, including the lattice dynamics and structural stability of crystal phases, is discussed.

Fulltext is available at IOP
PACS: 61.50.Ah, 63.20.Dj, 71.15.Mb (all)
DOI: 10.1070/PU2004v047n11ABEH001796
URL: https://ufn.ru/en/articles/2004/11/a/
Citation: Maksimov E G, Zinenko V I, Zamkova N G "Ab initio calculations of the physical properties of ionic crystals" Phys. Usp. 47 1075–1099 (2004)
BibTexBibNote ® (generic)BibNote ® (RIS)MedlineRefWorks

Оригинал: Максимов Е Г, Зиненко В И, Замкова Н Г «Расчеты физических свойств ионных кристаллов из первых принципов» УФН 174 1145–1170 (2004); DOI: 10.3367/UFNr.0174.200411a.1145

References (90) ↓ Cited by (44) Similar articles (20)

  1. Jensen H, Lenz W Z. Phys. 77 722 (1932)
  2. Thomas L H Proc. Cambr. Philos. Soc. 23 542 (1926)
  3. Fermi E Z. Phys. 48 73 (1928)
  4. Lundqvist S, March N H (Eds) Theory of the Inhomogeneous Electron Gas (New York: Plenum Press, 1983) [Translated into Russian (Moscow: Mir Publ., 1986)]
  5. Kirzhnits D A Polevye Metody Teorii Mnogikh Chastits (Field Theoretical Methods in Many-Body Systems, Moscow: Atomizdat, 1963) [Translated into English (Oxford: Pergamon Press, 1967)]
  6. Kirzhnits D A, Lozovik Yu E, Shpatakovskaya G V Usp. Fiz. Nauk 117 3 (1975) [Sov. Phys. Usp. 18 649 (1976)]
  7. Ashcroft N W, Mermin N D Solid State Physics (New York: Holt, Rinehart and Winston, 1976) [Translated into Russian (Moscow: Mir, 1979)]
  8. Slater J C Quantum Theory of Molecules and Solids Vol. 3 Insulators, Semiconductors, and Metals (New York: McGraw-Hill, 1967) [Translated into Russian (Moscow: Mir, 1969)]
  9. Born M, Huang K Dynamical Theory of Crystal Lattices (New York: Clarendon Press, 1954) [Translated into Russian (Moscow: IL, 1958)]
  10. Kunc K, Balkanski M, Nusimovici M A Phys. Rev. B 12 4346 (1975)
  11. Löwdin P D Ark. Mat. Astr. Fys. (Sweden) 35a 30 (1947)
  12. Tolpygo K B Zh. Eksp. Teor. Fiz. 20 497 (1950)
  13. Abarenkov I V, Antonova I M Phys. Status Solidi 38 783 (1970)
  14. Zeyher R Phys. Rev. Lett. 35 174 (1975)
  15. Sinha S K, Gupta R P, Price D L Phys. Rev. B 9 2564 (1974)
  16. Kvyatkovskii O E, Maksimov E G Usp. Fiz. Nauk 154 3 (1988) [Sov. Phys. Usp. 31 1 (1988)]
  17. Hohenberg P, Kohn W Phys. Rev. 136 B864 (1964)
  18. Kohn W, Sham L J Phys. Rev. 140 A1133 (1965)
  19. Kohn W Rev. Mod. Phys. 71 1253 (1999); Usp. Fiz. Nauk 172 336 (2002)
  20. Perdew J P, Kurth S, in Density Functional: Theory and Applications (Lecture Notes in Physics, Vol. 500, Ed. D Joubert, Berlin: Springer, 1998) p. 8
  21. Mattheiss L F Phys. Rev. B 6 4718 (1972)
  22. Cohen R E, Krakauer H Ferroelectrics 136 65 (1992)
  23. King-Smith R D, Vanderbilt D Phys. Rev. B 49 5828 (1994)
  24. Resta R Rev. Mod. Phys. 66 899 (1994)
  25. Resta R J. Phys.: Condens. Matter 14 R625 (2002)
  26. Landau L D, Lifshitz E M Elektrodinamika Sploshnykh Sred (Electrodynamics of Continuous Media) 2nd ed. (Moscow: Nauka, 1982) p. 56 [Translated into English (Oxford: Pergamon Press, 1984)]
  27. Martin R M Phys. Rev. B 9 1998 (1974)
  28. Tagantsev A K Usp. Fiz. Nauk 152 423 (1987) [Sov. Phys. Usp. 30 588 (1987)]
  29. Tagantsev A K Phase Transit. 35 119 (1991)
  30. Kvyatkovskii O E Fiz. Tverd. Tela 38 101 (1996) [Phys. Solid State 38 54 (1996)]
  31. Kvyatkovskii O E Fiz. Tverd. Tela 38 728 (1996) [Phys. Solid State 38 402 (1996)]
  32. Bennett B I, Maradudin A A Phys. Rev. B 5 4146 (1972)
  33. Blount E I, in Solid State Physics Vol. 13 (Eds H Ehrenreich, F Seitz, D Turnbull, New York: Academic Press, 1962) p. 305
  34. Resta R Ferroelectrics 136 51 (1992)
  35. King-Smith R D, Vanderbilt D Phys. Rev. B 47 1651 (1993)
  36. Thouless D J et al. Phys. Rev. Lett. 49 405 (1982)
  37. Berry M V Proc. R. Soc. London. Ser. A 392 45 (1984)
  38. Kvyatkovskii O E J. Korean Phys. Soc. 32 5140 (1998)
  39. Kim Y S, Gordon R G Phys. Rev. B 9 3548 (1974)
  40. Kellermann E M Philos. Trans. R. Soc. London Ser. A 238 513 (1940)
  41. Yoder D R, Colella R Phys. Rev. B 25 2545 (1982)
  42. Boyer L L et al. Phys. Rev. Lett. 54 1940 (1985)
  43. Muhlhausen C, Gordon R G Phys. Rev. B 23 900 (1981)
  44. Wolf G H, Bukowinski M S Phys. Chem. Miner. 15 69 (1988)
  45. Watson R E Phys. Rev. 111 1108 (1958)
  46. Mahan G D, Subbaswamy K R Local Density Theory of Polarizability (New York: Plenum Press, 1990)
  47. Leontovich M A Vvedenie v Termodinamiku (Introduction to Thermodynamics) 2nd ed. (Moscow: Nauka, 1983)
  48. Ivanov O V, Maksimov E G Solid State Commun. 81 69 (1992)
  49. Ivanov O V, Maksimov E G Phys. Rev. Lett. 69 108 (1992)
  50. Ivanov O V, Maksimov E G Zh. Eksp. Teor. Fiz. 108 1841 (1995) [JETP 81 1008 (1995)]
  51. Ivanov O V, Maksimov E G Solid State Commun. 97 163 (1996)
  52. Maksimov E G, Shport D A, Ivanov O V Solid State Commun. 101 393 (1997)
  53. Ivanov O V, Shport D A, Maksimov E G Zh. Eksp. Teor. Fiz. 114 333 (1998) [JETP 87 186 (1998)]
  54. Zamkova N G, Zinenko V I Fiz. Tverd. Tela 40 350 (1998) [Phys. Solid State 40 320 (1998)]
  55. Sternheimer R M Phys. Rev. 96 951 (1954)
  56. Kvyatkovskii O E Fiz. Tverd. Tela 35 2154 (1993) [Phys. Solid State 35 1071 (1993)]
  57. Mahan G D Phys. Rev. 153 983 (1967)
  58. Falter C et al. Phys. Rev. B 60 12051 (1999)
  59. Falter C, Hoffmann G A Phys. Rev. B 61 14537 (2000)
  60. Chizmeshya A et al. Phys. Rev. B 50 15559 (1994)
  61. Mehl M J, Hemley R J, Boyer L L Phys. Rev. B 33 8685 (1986)
  62. Zamkova N G et al. Ferroelectrics 283 49 (2003)
  63. Zhong W, King-Smith R D, Vanderbilt D Phys. Rev. Lett. 72 3618 (1994)
  64. Ghosez Ph et al. Phys. Rev. B 60 836 (1999)
  65. Fu L et al. Phys. Rev. B 57 6967 (1998)
  66. Yu R, Wang C Z, Krakauer H Ferroelectrics 164 161 (1995)
  67. Postnikov A V, Neumann T, Borstel G Ferroelectrics 164 101 (1995)
  68. Waghmare U V, Rabe K M Phys. Rev. B 55 6161 (1997)
  69. Lasota C et al. Ferroelectrics 194 109 (1997)
  70. Ghosez Ph, Gonze X, Mishenaud J-P Ferroelectrics 206 – 207 285 (1998)
  71. Ivanov O V, Maksimov E G, Mazin I I Solid State Commun. 76 1267 (1990)
  72. Flocken J W et al. Phys. Rev. B 31 7252 (1985)
  73. Boyer L L, Hardy J R Phys. Rev. B 24 2577 (1981)
  74. Zinenko V I, Zamkova N G Fiz. Tverd. Tela 42 1310 (2000) [Phys. Solid State 42 1348 (2000)]
  75. Aleksandrov K S et al. Zh. Eksp. Teor. Fiz. 121 1139 (2002) [JETP 94 977 (2002)]
  76. Wilson M, Schönberger U, Finnis M W Phys. Rev. B 54 9147 (1996)
  77. Wilson M, Madden P A J. Phys.: Condens. Matter 6 159 (1994)
  78. Cohen R E, Mehl M J, Boyer L L Physica B+C 150 1 (1988)
  79. Zinenko V I, Zamkova N G, Sofronova S N Zh. Eksp. Teor. Fiz. 123 846 (2003) [JETP 96 747 (2003)]
  80. Longo J M, Kafalas J A J. Solid State Chem. 3 429 (1971)
  81. Gong Z, Cohen R E Ferroelectrics 136 113 (1992)
  82. Edwardson P J, Hardy J R Phys. Rev. B 38 2250 (1988)
  83. Rabe K M, Waghmare U V Ferroelectrics 164 15 (1996)
  84. Rabe K M, Joannopoulos J D Phys. Rev. B 36 6631 (1987)
  85. Zhong W, Vanderbilt D, Rabe K M Phys. Rev. B 52 6301 (1995)
  86. Vanderbilt D, Zhong W Ferroelectrics 206 181 (1998)
  87. Zinenko V I, Zamkova N G, Sofronova S N Zh. Eksp. Teor. Fiz. 114 1742 (1998) [JETP 87 944 (1998)]
  88. Zinenko V I, Zamkova N G Zh. Eksp. Teor. Fiz. 118 359 (2000) [JETP 91 314 (2000)]
  89. Zinenko V I, Zamkova N G Fiz. Tverd. Tela 43 2193 (2001) [Phys. Solid State 43 2290 (2001)]
  90. Binder K (Ed.) Monte Carlo Methods in Statistical Physics (Berlin: Springer, 1979) [Translated into Russian (Moscow: Mir, 1982)]

© 1918–2021 Uspekhi Fizicheskikh Nauk
Email: ufn@ufn.ru Editorial office contacts About the journal Terms and conditions